2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate

C33H47FN2O2S — CID 12520159

IUPAC2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C33H47FN2O2S/c1-4-5-6-7-8-9-10-11-33(37)38-21-20-35-16-18-36(19-17-35)30-23-27-12-14-28(34)24-32(27)39-31-15-13-26(25(2)3)22-29(30)31/h12-15,22,24-25,30H,4-11,16-21,23H2,1-3H3
InChIKeyRTNGNLKPWHUKRB-UHFFFAOYSA-N
MW554.82 g/mol
LogP8.00
Rot. Bonds13

About 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate

2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate (PubChem CID 12520159) has the molecular formula C33H47FN2O2S and a molecular weight of 554.82 g/mol. Its IUPAC name is 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate.

Molecular Properties

Compound Name2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
PubChem CID12520159
Molecular FormulaC33H47FN2O2S
Molecular Weight554.82 g/mol
Exact Mass554.33
IUPAC Name2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C33H47FN2O2S/c1-4-5-6-7-8-9-10-11-33(37)38-21-20-35-16-18-36(19-17-35)30-23-27-12-14-28(34)24-32(27)39-31-15-13-26(25(2)3)22-29(30)31/h12-15,22,24-25,30H,4-11,16-21,23H2,1-3H3
InChIKeyRTNGNLKPWHUKRB-UHFFFAOYSA-N
XLogP8.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Flupenthixol Decanoate
CID 6434100
Decanoic acid, 3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester
CID 93233
1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-methyldibenzo(b,f)thiepin-10-yl)-, butanedioate (1:1)
CID 24842128
2-(4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethyl decanoate
CID 3032886
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
CID 3432476
1-Piperazinecarboxylic acid, 4-[3-fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo[b,f]thiepin-10-yl]-, ethyl ester
CID 11834794
9-Octadecenoic acid (9Z)-, 2-[4-[(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazinyl]ethyl ester
CID 3020943
Flupentixol decanoate, (Z)-
CID 10415975
2-[4-(3-Chloro-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
CID 12271973
Ethyl 1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-2-carboxylate
CID 20298692
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2,3,4,5,6,7,8,9,10-nonahydroxydecanoate
CID 20298698
2-[4-[3-[2-(Trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl heptanoate
CID 418685

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate?
The IUPAC name of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate (CID 12520159) is 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate.
What is the SMILES notation for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate?
The canonical SMILES for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate is CCCCCCCCCC(=O)OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1.
What is the InChIKey of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate?
The InChIKey is RTNGNLKPWHUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN2O2S/c1-4-5-6-7-8-9-10-11-33(37)38-21-20-35-16-18-36(19-17-35)30-23-27-12-14-28(34)24-32(27)39-31-15-13-26(25(2)3)22-29(30)31/h12-15,22,24-25,30H,4-11,16-21,23H2,1-3H3.
What are the key properties of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate?
2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate has a molecular weight of 554.82 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate is sourced from PubChem (CID 12520159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).